Title

Structure, Dynamics And Thermodynamics Of A Metal Chiral Surface: Cu(532)

Abstract

The structure, vibrational dynamics and thermodynamics of a chiral surface, Cu(532), have been calculated using a local approach and the harmonic approximation, with interatomic potentials based on the embedded atom method. Relaxation of the atomic positions to the optimum configuration results in a complex relaxation pattern with strong contractions in the bond length of atoms near the kink and the step sites and an equivalently large expansion near the least under-coordinated surface atoms. The low coordination of the atoms on the surface substantially affects the vibrational dynamics and thermodynamics of this system. The local vibrational density of states shows a deviation from the bulk behaviour that persists down to the tenth layer, resulting in a substantial contribution of the vibrational entropy to the excess free energy amounting to about 90meV per unit cell at 300K. © IOP Publishing Ltd.

Publication Date

10-4-2006

Publication Title

Journal of Physics Condensed Matter

Volume

18

Issue

39

Number of Pages

8883-8890

Document Type

Article

Personal Identifier

scopus

DOI Link

https://doi.org/10.1088/0953-8984/18/39/018

Socpus ID

33748877209 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/33748877209

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